1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione

C32H21NO2 — CID 155920076

IUPAC1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cccc2-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H21NO2/c34-31-27-14-7-8-15-28(27)32(35)30-26(16-9-17-29(30)31)22-18-20-25(21-19-22)33(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-21H
InChIKeyPTMISFPMBHRPCE-UHFFFAOYSA-N
MW451.53 g/mol
LogP7.60
Rot. Bonds4

About 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione

1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione (PubChem CID 155920076) has the molecular formula C32H21NO2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
PubChem CID155920076
Molecular FormulaC32H21NO2
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC Name1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cccc2-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H21NO2/c34-31-27-14-7-8-15-28(27)32(35)30-26(16-9-17-29(30)31)22-18-20-25(21-19-22)33(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-21H
InChIKeyPTMISFPMBHRPCE-UHFFFAOYSA-N
XLogP7.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione?
The IUPAC name of 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione (CID 155920076) is 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione.
What is the SMILES notation for 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione?
The canonical SMILES for 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1cccc2-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione?
The InChIKey is PTMISFPMBHRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21NO2/c34-31-27-14-7-8-15-28(27)32(35)30-26(16-9-17-29(30)31)22-18-20-25(21-19-22)33(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-21H.
What are the key properties of 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione?
1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione has a molecular weight of 451.53 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione is sourced from PubChem (CID 155920076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).